USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 HIS : no HE2:sc= -1.79 K(o=-2.8,f=-6.8!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.34 X(o=-2.8,f=-3.2) USER MOD Set 1.3: A 22 SER OG : rot 62:sc= 1.32 USER MOD Single : A 1 TYR N :NH3+ -116:sc= 0.154 (180deg=-0.177) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-1.5) USER MOD Single : A 6 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.042) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc=-0.000653 USER MOD Single : A 15 SER OG : rot -63:sc= -0.229 USER MOD Single : A 25 GLN : amide:sc= -2.43! C(o=-2.4!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.598 -1.073 -1.262 1.00 41.14 N ATOM 2 CA TYR A 1 3.248 -0.967 -1.803 1.00 43.24 C ATOM 3 C TYR A 1 3.025 0.398 -2.448 1.00 4.03 C ATOM 4 O TYR A 1 1.917 0.934 -2.426 1.00 70.23 O ATOM 5 CB TYR A 1 2.214 -1.197 -0.700 1.00 24.30 C ATOM 6 CG TYR A 1 2.354 -0.248 0.469 1.00 64.32 C ATOM 7 CD1 TYR A 1 3.256 -0.506 1.494 1.00 64.02 C ATOM 8 CD2 TYR A 1 1.584 0.905 0.549 1.00 43.33 C ATOM 9 CE1 TYR A 1 3.387 0.358 2.564 1.00 24.31 C ATOM 10 CE2 TYR A 1 1.710 1.775 1.614 1.00 14.43 C ATOM 11 CZ TYR A 1 2.612 1.497 2.619 1.00 2.25 C ATOM 12 OH TYR A 1 2.739 2.361 3.683 1.00 31.34 O ATOM 0 H1 TYR A 1 5.119 -1.816 -1.771 1.00 41.14 H new ATOM 0 H2 TYR A 1 5.090 -0.164 -1.377 1.00 41.14 H new ATOM 0 H3 TYR A 1 4.549 -1.315 -0.252 1.00 41.14 H new ATOM 0 HA TYR A 1 3.130 -1.734 -2.568 1.00 43.24 H new ATOM 0 HB2 TYR A 1 1.215 -1.094 -1.123 1.00 24.30 H new ATOM 0 HB3 TYR A 1 2.303 -2.221 -0.338 1.00 24.30 H new ATOM 0 HD1 TYR A 1 3.865 -1.397 1.454 1.00 64.02 H new ATOM 0 HD2 TYR A 1 0.875 1.125 -0.235 1.00 43.33 H new ATOM 0 HE1 TYR A 1 4.092 0.142 3.353 1.00 24.31 H new ATOM 0 HE2 TYR A 1 1.105 2.669 1.659 1.00 14.43 H new ATOM 0 HH TYR A 1 2.122 3.114 3.568 1.00 31.34 H new ATOM 22 N TYR A 2 4.087 0.955 -3.021 1.00 34.52 N ATOM 23 CA TYR A 2 4.009 2.258 -3.670 1.00 61.44 C ATOM 24 C TYR A 2 3.893 2.106 -5.184 1.00 62.20 C ATOM 25 O TYR A 2 3.176 2.860 -5.842 1.00 72.34 O ATOM 26 CB TYR A 2 5.239 3.098 -3.324 1.00 24.34 C ATOM 27 CG TYR A 2 6.380 2.291 -2.745 1.00 12.14 C ATOM 28 CD1 TYR A 2 6.640 2.301 -1.380 1.00 23.33 C ATOM 29 CD2 TYR A 2 7.197 1.521 -3.562 1.00 61.51 C ATOM 30 CE1 TYR A 2 7.682 1.566 -0.846 1.00 75.12 C ATOM 31 CE2 TYR A 2 8.240 0.782 -3.037 1.00 75.51 C ATOM 32 CZ TYR A 2 8.478 0.808 -1.679 1.00 31.42 C ATOM 33 OH TYR A 2 9.516 0.074 -1.152 1.00 62.02 O ATOM 0 H TYR A 2 5.011 0.524 -3.049 1.00 34.52 H new ATOM 0 HA TYR A 2 3.116 2.765 -3.304 1.00 61.44 H new ATOM 0 HB2 TYR A 2 5.585 3.608 -4.223 1.00 24.34 H new ATOM 0 HB3 TYR A 2 4.952 3.870 -2.610 1.00 24.34 H new ATOM 0 HD1 TYR A 2 6.018 2.893 -0.725 1.00 23.33 H new ATOM 0 HD2 TYR A 2 7.014 1.499 -4.626 1.00 61.51 H new ATOM 0 HE1 TYR A 2 7.872 1.585 0.217 1.00 75.12 H new ATOM 0 HE2 TYR A 2 8.865 0.187 -3.687 1.00 75.51 H new ATOM 0 HH TYR A 2 9.977 -0.404 -1.872 1.00 62.02 H new ATOM 43 N HIS A 3 4.604 1.124 -5.730 1.00 4.41 N ATOM 44 CA HIS A 3 4.581 0.871 -7.166 1.00 45.12 C ATOM 45 C HIS A 3 3.147 0.767 -7.677 1.00 25.34 C ATOM 46 O HIS A 3 2.882 0.981 -8.860 1.00 34.44 O ATOM 47 CB HIS A 3 5.346 -0.413 -7.491 1.00 53.43 C ATOM 48 CG HIS A 3 4.564 -1.661 -7.219 1.00 13.54 C ATOM 49 ND1 HIS A 3 3.888 -1.882 -6.037 1.00 73.03 N ATOM 50 CD2 HIS A 3 4.351 -2.757 -7.983 1.00 51.14 C ATOM 51 CE1 HIS A 3 3.294 -3.061 -6.087 1.00 24.34 C ATOM 52 NE2 HIS A 3 3.559 -3.612 -7.257 1.00 64.53 N ATOM 0 H HIS A 3 5.203 0.491 -5.200 1.00 4.41 H new ATOM 0 HA HIS A 3 5.065 1.710 -7.666 1.00 45.12 H new ATOM 0 HB2 HIS A 3 5.636 -0.397 -8.542 1.00 53.43 H new ATOM 0 HB3 HIS A 3 6.266 -0.436 -6.907 1.00 53.43 H new ATOM 0 HD2 HIS A 3 4.733 -2.928 -8.979 1.00 51.14 H new ATOM 0 HE1 HIS A 3 2.694 -3.500 -5.304 1.00 24.34 H new ATOM 0 HE2 HIS A 3 3.229 -4.525 -7.571 1.00 64.53 H new ATOM 60 N PHE A 4 2.227 0.436 -6.777 1.00 70.20 N ATOM 61 CA PHE A 4 0.820 0.301 -7.137 1.00 2.23 C ATOM 62 C PHE A 4 0.280 1.605 -7.717 1.00 60.11 C ATOM 63 O PHE A 4 -0.778 1.625 -8.346 1.00 11.21 O ATOM 64 CB PHE A 4 -0.004 -0.106 -5.914 1.00 11.14 C ATOM 65 CG PHE A 4 -1.259 -0.855 -6.259 1.00 13.00 C ATOM 66 CD1 PHE A 4 -2.470 -0.191 -6.369 1.00 13.31 C ATOM 67 CD2 PHE A 4 -1.228 -2.224 -6.473 1.00 54.42 C ATOM 68 CE1 PHE A 4 -3.627 -0.877 -6.687 1.00 12.11 C ATOM 69 CE2 PHE A 4 -2.382 -2.915 -6.792 1.00 1.11 C ATOM 70 CZ PHE A 4 -3.583 -2.241 -6.898 1.00 21.14 C ATOM 0 H PHE A 4 2.430 0.256 -5.794 1.00 70.20 H new ATOM 0 HA PHE A 4 0.738 -0.476 -7.897 1.00 2.23 H new ATOM 0 HB2 PHE A 4 0.611 -0.725 -5.261 1.00 11.14 H new ATOM 0 HB3 PHE A 4 -0.268 0.788 -5.350 1.00 11.14 H new ATOM 0 HD1 PHE A 4 -2.510 0.876 -6.204 1.00 13.31 H new ATOM 0 HD2 PHE A 4 -0.292 -2.757 -6.390 1.00 54.42 H new ATOM 0 HE1 PHE A 4 -4.564 -0.347 -6.770 1.00 12.11 H new ATOM 0 HE2 PHE A 4 -2.345 -3.981 -6.958 1.00 1.11 H new ATOM 0 HZ PHE A 4 -4.486 -2.780 -7.145 1.00 21.14 H new ATOM 80 N TRP A 5 1.014 2.690 -7.501 1.00 10.33 N ATOM 81 CA TRP A 5 0.609 3.999 -8.002 1.00 32.15 C ATOM 82 C TRP A 5 0.649 4.035 -9.525 1.00 43.12 C ATOM 83 O TRP A 5 -0.183 4.680 -10.163 1.00 14.40 O ATOM 84 CB TRP A 5 1.515 5.090 -7.429 1.00 22.11 C ATOM 85 CG TRP A 5 2.867 5.138 -8.074 1.00 23.12 C ATOM 86 CD1 TRP A 5 3.695 4.080 -8.322 1.00 1.43 C ATOM 87 CD2 TRP A 5 3.548 6.304 -8.551 1.00 22.52 C ATOM 88 NE1 TRP A 5 4.850 4.518 -8.924 1.00 52.40 N ATOM 89 CE2 TRP A 5 4.784 5.878 -9.077 1.00 10.15 C ATOM 90 CE3 TRP A 5 3.234 7.665 -8.587 1.00 73.41 C ATOM 91 CZ2 TRP A 5 5.703 6.766 -9.629 1.00 53.33 C ATOM 92 CZ3 TRP A 5 4.147 8.545 -9.136 1.00 32.22 C ATOM 93 CH2 TRP A 5 5.369 8.093 -9.652 1.00 12.14 C ATOM 0 H TRP A 5 1.892 2.690 -6.983 1.00 10.33 H new ATOM 0 HA TRP A 5 -0.416 4.182 -7.680 1.00 32.15 H new ATOM 0 HB2 TRP A 5 1.028 6.058 -7.550 1.00 22.11 H new ATOM 0 HB3 TRP A 5 1.637 4.926 -6.358 1.00 22.11 H new ATOM 0 HD1 TRP A 5 3.474 3.051 -8.080 1.00 1.43 H new ATOM 0 HE1 TRP A 5 5.630 3.927 -9.211 1.00 52.40 H new ATOM 0 HE3 TRP A 5 2.294 8.023 -8.193 1.00 73.41 H new ATOM 0 HZ2 TRP A 5 6.646 6.420 -10.025 1.00 53.33 H new ATOM 0 HZ3 TRP A 5 3.915 9.599 -9.168 1.00 32.22 H new ATOM 0 HH2 TRP A 5 6.061 8.806 -10.076 1.00 12.14 H new ATOM 104 N HIS A 6 1.622 3.338 -10.104 1.00 3.31 N ATOM 105 CA HIS A 6 1.770 3.291 -11.554 1.00 60.43 C ATOM 106 C HIS A 6 1.448 1.898 -12.088 1.00 14.03 C ATOM 107 O HIS A 6 0.835 1.755 -13.146 1.00 21.31 O ATOM 108 CB HIS A 6 3.191 3.687 -11.957 1.00 13.43 C ATOM 109 CG HIS A 6 3.293 5.080 -12.497 1.00 3.50 C ATOM 110 ND1 HIS A 6 4.284 5.478 -13.370 1.00 1.24 N ATOM 111 CD2 HIS A 6 2.521 6.171 -12.285 1.00 55.30 C ATOM 112 CE1 HIS A 6 4.117 6.754 -13.670 1.00 24.14 C ATOM 113 NE2 HIS A 6 3.054 7.198 -13.025 1.00 13.12 N ATOM 0 H HIS A 6 2.319 2.798 -9.591 1.00 3.31 H new ATOM 0 HA HIS A 6 1.066 4.000 -11.989 1.00 60.43 H new ATOM 0 HB2 HIS A 6 3.845 3.593 -11.090 1.00 13.43 H new ATOM 0 HB3 HIS A 6 3.555 2.987 -12.709 1.00 13.43 H new ATOM 0 HD2 HIS A 6 1.648 6.224 -11.652 1.00 55.30 H new ATOM 0 HE1 HIS A 6 4.744 7.335 -14.331 1.00 24.14 H new ATOM 0 HE2 HIS A 6 2.688 8.149 -13.069 1.00 13.12 H new ATOM 121 N ARG A 7 1.865 0.875 -11.349 1.00 11.34 N ATOM 122 CA ARG A 7 1.622 -0.505 -11.748 1.00 62.55 C ATOM 123 C ARG A 7 0.147 -0.865 -11.595 1.00 2.15 C ATOM 124 O ARG A 7 -0.544 -1.127 -12.578 1.00 14.33 O ATOM 125 CB ARG A 7 2.480 -1.459 -10.914 1.00 41.35 C ATOM 126 CG ARG A 7 3.962 -1.120 -10.935 1.00 32.23 C ATOM 127 CD ARG A 7 4.769 -2.195 -11.646 1.00 1.03 C ATOM 128 NE ARG A 7 5.779 -1.624 -12.532 1.00 44.13 N ATOM 129 CZ ARG A 7 6.873 -1.008 -12.099 1.00 45.41 C ATOM 130 NH1 ARG A 7 7.097 -0.884 -10.798 1.00 45.32 N ATOM 131 NH2 ARG A 7 7.746 -0.514 -12.968 1.00 65.10 N ATOM 0 H ARG A 7 2.373 0.977 -10.470 1.00 11.34 H new ATOM 0 HA ARG A 7 1.895 -0.605 -12.798 1.00 62.55 H new ATOM 0 HB2 ARG A 7 2.127 -1.445 -9.883 1.00 41.35 H new ATOM 0 HB3 ARG A 7 2.343 -2.475 -11.284 1.00 41.35 H new ATOM 0 HG2 ARG A 7 4.110 -0.162 -11.434 1.00 32.23 H new ATOM 0 HG3 ARG A 7 4.325 -1.007 -9.913 1.00 32.23 H new ATOM 0 HD2 ARG A 7 5.254 -2.833 -10.907 1.00 1.03 H new ATOM 0 HD3 ARG A 7 4.097 -2.830 -12.224 1.00 1.03 H new ATOM 0 HE ARG A 7 5.637 -1.702 -13.539 1.00 44.13 H new ATOM 0 HH11 ARG A 7 6.428 -1.262 -10.127 1.00 45.32 H new ATOM 0 HH12 ARG A 7 7.938 -0.410 -10.468 1.00 45.32 H new ATOM 0 HH21 ARG A 7 7.577 -0.607 -13.970 1.00 65.10 H new ATOM 0 HH22 ARG A 7 8.586 -0.041 -12.634 1.00 65.10 H new ATOM 145 N GLY A 8 -0.328 -0.876 -10.353 1.00 4.35 N ATOM 146 CA GLY A 8 -1.717 -1.205 -10.092 1.00 41.14 C ATOM 147 C GLY A 8 -2.677 -0.292 -10.829 1.00 2.32 C ATOM 148 O GLY A 8 -3.844 -0.632 -11.022 1.00 11.31 O ATOM 0 H GLY A 8 0.225 -0.663 -9.523 1.00 4.35 H new ATOM 0 HA2 GLY A 8 -1.904 -2.238 -10.386 1.00 41.14 H new ATOM 0 HA3 GLY A 8 -1.908 -1.139 -9.021 1.00 41.14 H new ATOM 152 N VAL A 9 -2.185 0.873 -11.240 1.00 74.12 N ATOM 153 CA VAL A 9 -3.008 1.839 -11.959 1.00 62.30 C ATOM 154 C VAL A 9 -2.911 1.630 -13.466 1.00 24.50 C ATOM 155 O VAL A 9 -3.708 2.171 -14.232 1.00 74.55 O ATOM 156 CB VAL A 9 -2.597 3.285 -11.625 1.00 24.11 C ATOM 157 CG1 VAL A 9 -3.514 4.276 -12.324 1.00 15.22 C ATOM 158 CG2 VAL A 9 -2.606 3.507 -10.120 1.00 22.20 C ATOM 0 H VAL A 9 -1.221 1.170 -11.087 1.00 74.12 H new ATOM 0 HA VAL A 9 -4.037 1.678 -11.638 1.00 62.30 H new ATOM 0 HB VAL A 9 -1.582 3.449 -11.987 1.00 24.11 H new ATOM 0 HG11 VAL A 9 -3.208 5.292 -12.076 1.00 15.22 H new ATOM 0 HG12 VAL A 9 -3.452 4.131 -13.403 1.00 15.22 H new ATOM 0 HG13 VAL A 9 -4.541 4.116 -11.995 1.00 15.22 H new ATOM 0 HG21 VAL A 9 -2.313 4.534 -9.902 1.00 22.20 H new ATOM 0 HG22 VAL A 9 -3.608 3.325 -9.731 1.00 22.20 H new ATOM 0 HG23 VAL A 9 -1.903 2.821 -9.647 1.00 22.20 H new ATOM 168 N THR A 10 -1.927 0.840 -13.886 1.00 70.22 N ATOM 169 CA THR A 10 -1.724 0.559 -15.302 1.00 32.12 C ATOM 170 C THR A 10 -2.948 -0.117 -15.909 1.00 53.31 C ATOM 171 O THR A 10 -3.077 -0.211 -17.130 1.00 40.40 O ATOM 172 CB THR A 10 -0.493 -0.339 -15.526 1.00 5.34 C ATOM 173 OG1 THR A 10 0.025 -0.141 -16.846 1.00 54.51 O ATOM 174 CG2 THR A 10 -0.848 -1.805 -15.330 1.00 15.45 C ATOM 0 H THR A 10 -1.258 0.384 -13.265 1.00 70.22 H new ATOM 0 HA THR A 10 -1.560 1.518 -15.794 1.00 32.12 H new ATOM 0 HB THR A 10 0.266 -0.065 -14.793 1.00 5.34 H new ATOM 0 HG1 THR A 10 0.808 -0.715 -16.979 1.00 54.51 H new ATOM 0 HG21 THR A 10 0.038 -2.419 -15.494 1.00 15.45 H new ATOM 0 HG22 THR A 10 -1.213 -1.958 -14.315 1.00 15.45 H new ATOM 0 HG23 THR A 10 -1.623 -2.090 -16.041 1.00 15.45 H new ATOM 182 N LYS A 11 -3.847 -0.586 -15.050 1.00 4.11 N ATOM 183 CA LYS A 11 -5.063 -1.252 -15.501 1.00 42.31 C ATOM 184 C LYS A 11 -5.797 -0.402 -16.534 1.00 31.35 C ATOM 185 O LYS A 11 -6.297 -0.918 -17.533 1.00 61.24 O ATOM 186 CB LYS A 11 -5.983 -1.538 -14.312 1.00 53.45 C ATOM 187 CG LYS A 11 -7.340 -0.862 -14.418 1.00 22.45 C ATOM 188 CD LYS A 11 -8.229 -1.211 -13.236 1.00 12.12 C ATOM 189 CE LYS A 11 -9.240 -2.288 -13.598 1.00 30.34 C ATOM 190 NZ LYS A 11 -10.484 -1.710 -14.177 1.00 11.35 N ATOM 0 H LYS A 11 -3.756 -0.517 -14.036 1.00 4.11 H new ATOM 0 HA LYS A 11 -4.780 -2.195 -15.968 1.00 42.31 H new ATOM 0 HB2 LYS A 11 -6.128 -2.615 -14.226 1.00 53.45 H new ATOM 0 HB3 LYS A 11 -5.493 -1.209 -13.396 1.00 53.45 H new ATOM 0 HG2 LYS A 11 -7.207 0.219 -14.468 1.00 22.45 H new ATOM 0 HG3 LYS A 11 -7.828 -1.166 -15.344 1.00 22.45 H new ATOM 0 HD2 LYS A 11 -7.613 -1.554 -12.405 1.00 12.12 H new ATOM 0 HD3 LYS A 11 -8.753 -0.317 -12.897 1.00 12.12 H new ATOM 0 HE2 LYS A 11 -8.794 -2.979 -14.313 1.00 30.34 H new ATOM 0 HE3 LYS A 11 -9.488 -2.866 -12.708 1.00 30.34 H new ATOM 0 HZ1 LYS A 11 -11.147 -2.476 -14.410 1.00 11.35 H new ATOM 0 HZ2 LYS A 11 -10.924 -1.070 -13.485 1.00 11.35 H new ATOM 0 HZ3 LYS A 11 -10.251 -1.179 -15.040 1.00 11.35 H new ATOM 204 N ARG A 12 -5.857 0.902 -16.285 1.00 71.03 N ATOM 205 CA ARG A 12 -6.530 1.822 -17.194 1.00 10.41 C ATOM 206 C ARG A 12 -5.601 2.242 -18.329 1.00 72.35 C ATOM 207 O ARG A 12 -6.049 2.766 -19.349 1.00 44.23 O ATOM 208 CB ARG A 12 -7.015 3.059 -16.435 1.00 31.35 C ATOM 209 CG ARG A 12 -5.980 3.633 -15.481 1.00 31.53 C ATOM 210 CD ARG A 12 -5.876 5.144 -15.615 1.00 61.42 C ATOM 211 NE ARG A 12 -7.153 5.805 -15.362 1.00 52.14 N ATOM 212 CZ ARG A 12 -7.399 7.072 -15.676 1.00 55.04 C ATOM 213 NH1 ARG A 12 -6.461 7.810 -16.252 1.00 42.35 N ATOM 214 NH2 ARG A 12 -8.587 7.603 -15.415 1.00 31.13 N ATOM 0 H ARG A 12 -5.448 1.345 -15.462 1.00 71.03 H new ATOM 0 HA ARG A 12 -7.389 1.306 -17.622 1.00 10.41 H new ATOM 0 HB2 ARG A 12 -7.300 3.827 -17.154 1.00 31.35 H new ATOM 0 HB3 ARG A 12 -7.912 2.801 -15.872 1.00 31.35 H new ATOM 0 HG2 ARG A 12 -6.246 3.375 -14.456 1.00 31.53 H new ATOM 0 HG3 ARG A 12 -5.009 3.181 -15.682 1.00 31.53 H new ATOM 0 HD2 ARG A 12 -5.129 5.519 -14.916 1.00 61.42 H new ATOM 0 HD3 ARG A 12 -5.530 5.396 -16.617 1.00 61.42 H new ATOM 0 HE ARG A 12 -7.897 5.264 -14.920 1.00 52.14 H new ATOM 0 HH11 ARG A 12 -5.547 7.405 -16.455 1.00 42.35 H new ATOM 0 HH12 ARG A 12 -6.653 8.783 -16.492 1.00 42.35 H new ATOM 0 HH21 ARG A 12 -9.312 7.038 -14.973 1.00 31.13 H new ATOM 0 HH22 ARG A 12 -8.775 8.576 -15.656 1.00 31.13 H new ATOM 228 N SER A 13 -4.306 2.007 -18.145 1.00 1.32 N ATOM 229 CA SER A 13 -3.313 2.365 -19.152 1.00 33.44 C ATOM 230 C SER A 13 -3.097 1.217 -20.133 1.00 35.50 C ATOM 231 O SER A 13 -2.561 1.410 -21.225 1.00 20.02 O ATOM 232 CB SER A 13 -1.988 2.735 -18.483 1.00 30.22 C ATOM 233 OG SER A 13 -0.922 2.714 -19.416 1.00 72.45 O ATOM 0 H SER A 13 -3.919 1.570 -17.308 1.00 1.32 H new ATOM 0 HA SER A 13 -3.686 3.227 -19.705 1.00 33.44 H new ATOM 0 HB2 SER A 13 -2.066 3.727 -18.038 1.00 30.22 H new ATOM 0 HB3 SER A 13 -1.779 2.037 -17.672 1.00 30.22 H new ATOM 0 HG SER A 13 -0.087 2.955 -18.964 1.00 72.45 H new ATOM 239 N LEU A 14 -3.519 0.021 -19.737 1.00 20.24 N ATOM 240 CA LEU A 14 -3.373 -1.160 -20.580 1.00 63.41 C ATOM 241 C LEU A 14 -4.675 -1.472 -21.311 1.00 63.20 C ATOM 242 O LEU A 14 -4.662 -1.969 -22.437 1.00 74.21 O ATOM 243 CB LEU A 14 -2.947 -2.364 -19.737 1.00 41.21 C ATOM 244 CG LEU A 14 -3.939 -2.818 -18.666 1.00 54.21 C ATOM 245 CD1 LEU A 14 -4.957 -3.782 -19.256 1.00 11.12 C ATOM 246 CD2 LEU A 14 -3.206 -3.462 -17.498 1.00 52.24 C ATOM 0 H LEU A 14 -3.965 -0.156 -18.837 1.00 20.24 H new ATOM 0 HA LEU A 14 -2.602 -0.953 -21.322 1.00 63.41 H new ATOM 0 HB2 LEU A 14 -2.757 -3.203 -20.407 1.00 41.21 H new ATOM 0 HB3 LEU A 14 -2.002 -2.125 -19.250 1.00 41.21 H new ATOM 0 HG LEU A 14 -4.471 -1.942 -18.296 1.00 54.21 H new ATOM 0 HD11 LEU A 14 -5.655 -4.095 -18.479 1.00 11.12 H new ATOM 0 HD12 LEU A 14 -5.505 -3.287 -20.058 1.00 11.12 H new ATOM 0 HD13 LEU A 14 -4.442 -4.656 -19.654 1.00 11.12 H new ATOM 0 HD21 LEU A 14 -3.928 -3.779 -16.745 1.00 52.24 H new ATOM 0 HD22 LEU A 14 -2.647 -4.328 -17.852 1.00 52.24 H new ATOM 0 HD23 LEU A 14 -2.517 -2.741 -17.059 1.00 52.24 H new ATOM 258 N SER A 15 -5.797 -1.175 -20.663 1.00 43.14 N ATOM 259 CA SER A 15 -7.108 -1.425 -21.251 1.00 44.11 C ATOM 260 C SER A 15 -7.049 -1.326 -22.772 1.00 62.24 C ATOM 261 O SER A 15 -7.370 -2.271 -23.494 1.00 44.42 O ATOM 262 CB SER A 15 -8.133 -0.431 -20.703 1.00 54.45 C ATOM 263 OG SER A 15 -7.561 0.394 -19.703 1.00 42.14 O ATOM 0 H SER A 15 -5.825 -0.761 -19.731 1.00 43.14 H new ATOM 0 HA SER A 15 -7.413 -2.436 -20.982 1.00 44.11 H new ATOM 0 HB2 SER A 15 -8.514 0.188 -21.515 1.00 54.45 H new ATOM 0 HB3 SER A 15 -8.984 -0.972 -20.289 1.00 54.45 H new ATOM 0 HG SER A 15 -7.285 -0.158 -18.942 1.00 42.14 H new ATOM 269 N PRO A 16 -6.629 -0.155 -23.273 1.00 3.34 N ATOM 270 CA PRO A 16 -6.517 0.097 -24.712 1.00 62.35 C ATOM 271 C PRO A 16 -5.382 -0.695 -25.353 1.00 31.42 C ATOM 272 O PRO A 16 -4.482 -0.123 -25.968 1.00 2.22 O ATOM 273 CB PRO A 16 -6.230 1.598 -24.789 1.00 54.41 C ATOM 274 CG PRO A 16 -5.598 1.931 -23.482 1.00 24.40 C ATOM 275 CD PRO A 16 -6.230 1.014 -22.471 1.00 50.51 C ATOM 0 HA PRO A 16 -7.415 -0.207 -25.249 1.00 62.35 H new ATOM 0 HB2 PRO A 16 -5.566 1.832 -25.621 1.00 54.41 H new ATOM 0 HB3 PRO A 16 -7.146 2.169 -24.943 1.00 54.41 H new ATOM 0 HG2 PRO A 16 -4.519 1.784 -23.522 1.00 24.40 H new ATOM 0 HG3 PRO A 16 -5.768 2.976 -23.221 1.00 24.40 H new ATOM 0 HD2 PRO A 16 -5.528 0.740 -21.683 1.00 50.51 H new ATOM 0 HD3 PRO A 16 -7.088 1.480 -21.986 1.00 50.51 H new ATOM 283 N HIS A 17 -5.431 -2.016 -25.205 1.00 50.51 N ATOM 284 CA HIS A 17 -4.407 -2.887 -25.771 1.00 2.44 C ATOM 285 C HIS A 17 -5.029 -4.156 -26.344 1.00 53.01 C ATOM 286 O HIS A 17 -6.249 -4.252 -26.484 1.00 23.31 O ATOM 287 CB HIS A 17 -3.371 -3.249 -24.706 1.00 2.30 C ATOM 288 CG HIS A 17 -3.842 -4.295 -23.743 1.00 40.31 C ATOM 289 ND1 HIS A 17 -2.986 -5.152 -23.085 1.00 3.24 N ATOM 290 CD2 HIS A 17 -5.089 -4.618 -23.327 1.00 62.14 C ATOM 291 CE1 HIS A 17 -3.686 -5.958 -22.307 1.00 24.31 C ATOM 292 NE2 HIS A 17 -4.965 -5.655 -22.436 1.00 3.25 N ATOM 0 H HIS A 17 -6.168 -2.506 -24.698 1.00 50.51 H new ATOM 0 HA HIS A 17 -3.913 -2.349 -26.580 1.00 2.44 H new ATOM 0 HB2 HIS A 17 -2.464 -3.602 -25.198 1.00 2.30 H new ATOM 0 HB3 HIS A 17 -3.103 -2.350 -24.151 1.00 2.30 H new ATOM 0 HD1 HIS A 17 -1.971 -5.162 -23.183 1.00 3.24 H new ATOM 0 HD2 HIS A 17 -6.010 -4.147 -23.638 1.00 62.14 H new ATOM 0 HE1 HIS A 17 -3.281 -6.733 -21.673 1.00 24.31 H new ATOM 300 N ARG A 18 -4.184 -5.126 -26.675 1.00 61.51 N ATOM 301 CA ARG A 18 -4.651 -6.389 -27.235 1.00 52.33 C ATOM 302 C ARG A 18 -5.804 -6.956 -26.411 1.00 44.23 C ATOM 303 O ARG A 18 -5.616 -7.472 -25.309 1.00 71.15 O ATOM 304 CB ARG A 18 -3.505 -7.401 -27.293 1.00 54.35 C ATOM 305 CG ARG A 18 -2.795 -7.440 -28.636 1.00 42.44 C ATOM 306 CD ARG A 18 -1.284 -7.467 -28.467 1.00 22.04 C ATOM 307 NE ARG A 18 -0.750 -6.158 -28.099 1.00 75.02 N ATOM 308 CZ ARG A 18 0.537 -5.928 -27.867 1.00 40.22 C ATOM 309 NH1 ARG A 18 1.418 -6.914 -27.965 1.00 2.34 N ATOM 310 NH2 ARG A 18 0.945 -4.709 -27.538 1.00 25.14 N ATOM 0 H ARG A 18 -3.172 -5.062 -26.565 1.00 61.51 H new ATOM 0 HA ARG A 18 -5.009 -6.198 -28.247 1.00 52.33 H new ATOM 0 HB2 ARG A 18 -2.780 -7.161 -26.515 1.00 54.35 H new ATOM 0 HB3 ARG A 18 -3.896 -8.393 -27.069 1.00 54.35 H new ATOM 0 HG2 ARG A 18 -3.116 -8.320 -29.193 1.00 42.44 H new ATOM 0 HG3 ARG A 18 -3.081 -6.569 -29.225 1.00 42.44 H new ATOM 0 HD2 ARG A 18 -1.018 -8.195 -27.701 1.00 22.04 H new ATOM 0 HD3 ARG A 18 -0.821 -7.799 -29.396 1.00 22.04 H new ATOM 0 HE ARG A 18 -1.402 -5.378 -28.016 1.00 75.02 H new ATOM 0 HH11 ARG A 18 1.108 -7.852 -28.219 1.00 2.34 H new ATOM 0 HH12 ARG A 18 2.406 -6.735 -27.786 1.00 2.34 H new ATOM 0 HH21 ARG A 18 0.270 -3.948 -27.463 1.00 25.14 H new ATOM 0 HH22 ARG A 18 1.934 -4.533 -27.360 1.00 25.14 H new ATOM 324 N PRO A 19 -7.025 -6.858 -26.956 1.00 53.22 N ATOM 325 CA PRO A 19 -8.232 -7.355 -26.289 1.00 21.22 C ATOM 326 C PRO A 19 -8.274 -8.878 -26.227 1.00 73.23 C ATOM 327 O PRO A 19 -9.204 -9.461 -25.668 1.00 43.40 O ATOM 328 CB PRO A 19 -9.368 -6.824 -27.167 1.00 4.43 C ATOM 329 CG PRO A 19 -8.754 -6.644 -28.512 1.00 60.23 C ATOM 330 CD PRO A 19 -7.323 -6.254 -28.266 1.00 63.31 C ATOM 0 HA PRO A 19 -8.288 -7.026 -25.251 1.00 21.22 H new ATOM 0 HB2 PRO A 19 -10.202 -7.525 -27.203 1.00 4.43 H new ATOM 0 HB3 PRO A 19 -9.760 -5.883 -26.781 1.00 4.43 H new ATOM 0 HG2 PRO A 19 -8.813 -7.564 -29.094 1.00 60.23 H new ATOM 0 HG3 PRO A 19 -9.276 -5.874 -29.079 1.00 60.23 H new ATOM 0 HD2 PRO A 19 -6.663 -6.637 -29.044 1.00 63.31 H new ATOM 0 HD3 PRO A 19 -7.199 -5.171 -28.247 1.00 63.31 H new ATOM 338 N ARG A 20 -7.263 -9.518 -26.805 1.00 44.41 N ATOM 339 CA ARG A 20 -7.185 -10.973 -26.816 1.00 73.43 C ATOM 340 C ARG A 20 -7.141 -11.526 -25.395 1.00 31.42 C ATOM 341 O ARG A 20 -8.084 -12.175 -24.940 1.00 11.31 O ATOM 342 CB ARG A 20 -5.950 -11.434 -27.593 1.00 13.12 C ATOM 343 CG ARG A 20 -5.508 -10.456 -28.669 1.00 70.01 C ATOM 344 CD ARG A 20 -4.606 -11.126 -29.694 1.00 33.10 C ATOM 345 NE ARG A 20 -5.371 -11.853 -30.704 1.00 11.12 N ATOM 346 CZ ARG A 20 -4.845 -12.316 -31.832 1.00 23.10 C ATOM 347 NH1 ARG A 20 -3.558 -12.129 -32.093 1.00 32.53 N ATOM 348 NH2 ARG A 20 -5.606 -12.968 -32.702 1.00 25.11 N ATOM 0 H ARG A 20 -6.486 -9.051 -27.272 1.00 44.41 H new ATOM 0 HA ARG A 20 -8.079 -11.355 -27.309 1.00 73.43 H new ATOM 0 HB2 ARG A 20 -5.128 -11.588 -26.894 1.00 13.12 H new ATOM 0 HB3 ARG A 20 -6.161 -12.399 -28.055 1.00 13.12 H new ATOM 0 HG2 ARG A 20 -6.384 -10.043 -29.169 1.00 70.01 H new ATOM 0 HG3 ARG A 20 -4.980 -9.621 -28.209 1.00 70.01 H new ATOM 0 HD2 ARG A 20 -3.988 -10.372 -30.181 1.00 33.10 H new ATOM 0 HD3 ARG A 20 -3.929 -11.814 -29.187 1.00 33.10 H new ATOM 0 HE ARG A 20 -6.364 -12.014 -30.533 1.00 11.12 H new ATOM 0 HH11 ARG A 20 -2.970 -11.629 -31.427 1.00 32.53 H new ATOM 0 HH12 ARG A 20 -3.156 -12.486 -32.960 1.00 32.53 H new ATOM 0 HH21 ARG A 20 -6.596 -13.114 -32.505 1.00 25.11 H new ATOM 0 HH22 ARG A 20 -5.201 -13.323 -33.568 1.00 25.11 H new ATOM 362 N HIS A 21 -6.039 -11.266 -24.698 1.00 73.21 N ATOM 363 CA HIS A 21 -5.872 -11.738 -23.328 1.00 41.20 C ATOM 364 C HIS A 21 -6.482 -10.752 -22.336 1.00 30.31 C ATOM 365 O HIS A 21 -6.670 -11.074 -21.163 1.00 1.14 O ATOM 366 CB HIS A 21 -4.390 -11.943 -23.014 1.00 64.35 C ATOM 367 CG HIS A 21 -3.587 -10.680 -23.062 1.00 3.14 C ATOM 368 ND1 HIS A 21 -2.380 -10.530 -22.411 1.00 61.44 N ATOM 369 CD2 HIS A 21 -3.823 -9.504 -23.688 1.00 11.50 C ATOM 370 CE1 HIS A 21 -1.910 -9.316 -22.634 1.00 64.23 C ATOM 371 NE2 HIS A 21 -2.766 -8.673 -23.407 1.00 14.13 N ATOM 0 H HIS A 21 -5.249 -10.731 -25.059 1.00 73.21 H new ATOM 0 HA HIS A 21 -6.391 -12.692 -23.232 1.00 41.20 H new ATOM 0 HB2 HIS A 21 -4.295 -12.387 -22.023 1.00 64.35 H new ATOM 0 HB3 HIS A 21 -3.972 -12.657 -23.724 1.00 64.35 H new ATOM 0 HD1 HIS A 21 -1.922 -11.245 -21.846 1.00 61.44 H new ATOM 0 HD2 HIS A 21 -4.683 -9.263 -24.296 1.00 11.50 H new ATOM 0 HE1 HIS A 21 -0.983 -8.917 -22.249 1.00 64.23 H new ATOM 379 N SER A 22 -6.788 -9.551 -22.815 1.00 14.10 N ATOM 380 CA SER A 22 -7.373 -8.517 -21.969 1.00 1.00 C ATOM 381 C SER A 22 -8.562 -9.064 -21.186 1.00 34.02 C ATOM 382 O SER A 22 -8.912 -8.546 -20.125 1.00 74.11 O ATOM 383 CB SER A 22 -7.813 -7.322 -22.818 1.00 25.35 C ATOM 384 OG SER A 22 -7.680 -6.109 -22.097 1.00 75.03 O ATOM 0 H SER A 22 -6.641 -9.270 -23.784 1.00 14.10 H new ATOM 0 HA SER A 22 -6.613 -8.190 -21.260 1.00 1.00 H new ATOM 0 HB2 SER A 22 -7.213 -7.277 -23.727 1.00 25.35 H new ATOM 0 HB3 SER A 22 -8.850 -7.453 -23.127 1.00 25.35 H new ATOM 0 HG SER A 22 -6.739 -5.969 -21.863 1.00 75.03 H new ATOM 390 N ARG A 23 -9.180 -10.114 -21.717 1.00 23.43 N ATOM 391 CA ARG A 23 -10.331 -10.732 -21.069 1.00 42.11 C ATOM 392 C ARG A 23 -9.918 -11.429 -19.776 1.00 10.31 C ATOM 393 O ARG A 23 -10.709 -11.541 -18.838 1.00 52.54 O ATOM 394 CB ARG A 23 -10.996 -11.736 -22.012 1.00 65.24 C ATOM 395 CG ARG A 23 -11.891 -11.090 -23.057 1.00 33.23 C ATOM 396 CD ARG A 23 -12.464 -12.123 -24.015 1.00 41.21 C ATOM 397 NE ARG A 23 -11.416 -12.855 -24.721 1.00 43.43 N ATOM 398 CZ ARG A 23 -11.629 -13.985 -25.386 1.00 24.04 C ATOM 399 NH1 ARG A 23 -12.845 -14.510 -25.434 1.00 71.14 N ATOM 400 NH2 ARG A 23 -10.624 -14.592 -26.003 1.00 65.43 N ATOM 0 H ARG A 23 -8.903 -10.555 -22.594 1.00 23.43 H new ATOM 0 HA ARG A 23 -11.045 -9.945 -20.825 1.00 42.11 H new ATOM 0 HB2 ARG A 23 -10.223 -12.315 -22.516 1.00 65.24 H new ATOM 0 HB3 ARG A 23 -11.587 -12.438 -21.424 1.00 65.24 H new ATOM 0 HG2 ARG A 23 -12.705 -10.560 -22.563 1.00 33.23 H new ATOM 0 HG3 ARG A 23 -11.321 -10.349 -23.618 1.00 33.23 H new ATOM 0 HD2 ARG A 23 -13.086 -12.825 -23.461 1.00 41.21 H new ATOM 0 HD3 ARG A 23 -13.110 -11.627 -24.739 1.00 41.21 H new ATOM 0 HE ARG A 23 -10.468 -12.478 -24.702 1.00 43.43 H new ATOM 0 HH11 ARG A 23 -13.620 -14.046 -24.960 1.00 71.14 H new ATOM 0 HH12 ARG A 23 -13.006 -15.378 -25.945 1.00 71.14 H new ATOM 0 HH21 ARG A 23 -9.687 -14.191 -25.967 1.00 65.43 H new ATOM 0 HH22 ARG A 23 -10.788 -15.460 -26.513 1.00 65.43 H new ATOM 414 N LEU A 24 -8.675 -11.896 -19.733 1.00 13.05 N ATOM 415 CA LEU A 24 -8.157 -12.583 -18.554 1.00 42.35 C ATOM 416 C LEU A 24 -7.342 -11.631 -17.684 1.00 62.33 C ATOM 417 O LEU A 24 -7.036 -11.938 -16.532 1.00 52.42 O ATOM 418 CB LEU A 24 -7.294 -13.775 -18.973 1.00 52.41 C ATOM 419 CG LEU A 24 -7.618 -14.392 -20.334 1.00 31.52 C ATOM 420 CD1 LEU A 24 -6.461 -15.253 -20.818 1.00 53.43 C ATOM 421 CD2 LEU A 24 -8.898 -15.211 -20.256 1.00 73.55 C ATOM 0 H LEU A 24 -8.008 -11.812 -20.500 1.00 13.05 H new ATOM 0 HA LEU A 24 -9.005 -12.943 -17.971 1.00 42.35 H new ATOM 0 HB2 LEU A 24 -6.251 -13.459 -18.979 1.00 52.41 H new ATOM 0 HB3 LEU A 24 -7.388 -14.551 -18.213 1.00 52.41 H new ATOM 0 HG LEU A 24 -7.769 -13.585 -21.051 1.00 31.52 H new ATOM 0 HD11 LEU A 24 -6.709 -15.684 -21.788 1.00 53.43 H new ATOM 0 HD12 LEU A 24 -5.565 -14.639 -20.912 1.00 53.43 H new ATOM 0 HD13 LEU A 24 -6.279 -16.054 -20.101 1.00 53.43 H new ATOM 0 HD21 LEU A 24 -9.114 -15.643 -21.233 1.00 73.55 H new ATOM 0 HD22 LEU A 24 -8.775 -16.010 -19.525 1.00 73.55 H new ATOM 0 HD23 LEU A 24 -9.724 -14.567 -19.953 1.00 73.55 H new ATOM 433 N GLN A 25 -6.995 -10.476 -18.243 1.00 74.22 N ATOM 434 CA GLN A 25 -6.217 -9.480 -17.517 1.00 13.31 C ATOM 435 C GLN A 25 -7.131 -8.512 -16.773 1.00 14.22 C ATOM 436 O GLN A 25 -6.821 -8.078 -15.663 1.00 63.32 O ATOM 437 CB GLN A 25 -5.313 -8.708 -18.479 1.00 43.21 C ATOM 438 CG GLN A 25 -5.468 -7.199 -18.381 1.00 45.32 C ATOM 439 CD GLN A 25 -4.925 -6.640 -17.081 1.00 11.52 C ATOM 440 OE1 GLN A 25 -3.848 -7.027 -16.626 1.00 50.35 O ATOM 441 NE2 GLN A 25 -5.670 -5.723 -16.474 1.00 30.13 N ATOM 0 H GLN A 25 -7.240 -10.207 -19.196 1.00 74.22 H new ATOM 0 HA GLN A 25 -5.598 -10.001 -16.787 1.00 13.31 H new ATOM 0 HB2 GLN A 25 -4.274 -8.972 -18.279 1.00 43.21 H new ATOM 0 HB3 GLN A 25 -5.531 -9.022 -19.500 1.00 43.21 H new ATOM 0 HG2 GLN A 25 -4.951 -6.729 -19.218 1.00 45.32 H new ATOM 0 HG3 GLN A 25 -6.523 -6.939 -18.471 1.00 45.32 H new ATOM 0 HE21 GLN A 25 -6.556 -5.431 -16.886 1.00 30.13 H new ATOM 0 HE22 GLN A 25 -5.356 -5.311 -15.596 1.00 30.13 H new ATOM 450 N ARG A 26 -8.259 -8.177 -17.391 1.00 11.10 N ATOM 451 CA ARG A 26 -9.218 -7.259 -16.788 1.00 4.14 C ATOM 452 C ARG A 26 -9.553 -7.683 -15.361 1.00 23.23 C ATOM 453 O ARG A 26 -10.037 -6.881 -14.562 1.00 33.40 O ATOM 454 CB ARG A 26 -10.495 -7.198 -17.626 1.00 75.14 C ATOM 455 CG ARG A 26 -11.731 -7.689 -16.890 1.00 72.21 C ATOM 456 CD ARG A 26 -12.969 -7.620 -17.771 1.00 42.01 C ATOM 457 NE ARG A 26 -13.611 -8.924 -17.917 1.00 3.34 N ATOM 458 CZ ARG A 26 -14.758 -9.110 -18.560 1.00 65.43 C ATOM 459 NH1 ARG A 26 -15.385 -8.083 -19.115 1.00 41.35 N ATOM 460 NH2 ARG A 26 -15.279 -10.327 -18.650 1.00 62.32 N ATOM 0 H ARG A 26 -8.531 -8.528 -18.309 1.00 11.10 H new ATOM 0 HA ARG A 26 -8.764 -6.268 -16.758 1.00 4.14 H new ATOM 0 HB2 ARG A 26 -10.659 -6.170 -17.948 1.00 75.14 H new ATOM 0 HB3 ARG A 26 -10.357 -7.796 -18.527 1.00 75.14 H new ATOM 0 HG2 ARG A 26 -11.575 -8.716 -16.560 1.00 72.21 H new ATOM 0 HG3 ARG A 26 -11.886 -7.086 -15.995 1.00 72.21 H new ATOM 0 HD2 ARG A 26 -13.679 -6.912 -17.343 1.00 42.01 H new ATOM 0 HD3 ARG A 26 -12.693 -7.240 -18.755 1.00 42.01 H new ATOM 0 HE ARG A 26 -13.153 -9.736 -17.503 1.00 3.34 H new ATOM 0 HH11 ARG A 26 -14.987 -7.146 -19.049 1.00 41.35 H new ATOM 0 HH12 ARG A 26 -16.266 -8.229 -19.608 1.00 41.35 H new ATOM 0 HH21 ARG A 26 -14.799 -11.120 -18.225 1.00 62.32 H new ATOM 0 HH22 ARG A 26 -16.160 -10.469 -19.144 1.00 62.32 H new TER 474 ARG A 26